6-iodo-3-(trifluoromethyl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one

C6H2F3IN4O — CID 170115328

IUPAC6-iodo-3-(trifluoromethyl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(I)nc2n[nH]c(C(F)(F)F)c12
InChIInChI=1S/C6H2F3IN4O/c7-6(8,9)2-1-3(14-13-2)11-5(10)12-4(1)15/h(H2,11,12,13,14,15)
InChIKeyFQDHVOREPUKSBC-UHFFFAOYSA-N
MW330.01 g/mol
LogP1.27
Rot. Bonds

About 6-iodo-3-(trifluoromethyl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one

6-iodo-3-(trifluoromethyl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one (PubChem CID 170115328) has the molecular formula C6H2F3IN4O and a molecular weight of 330.01 g/mol. Its IUPAC name is 6-iodo-3-(trifluoromethyl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-iodo-3-(trifluoromethyl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
PubChem CID170115328
Molecular FormulaC6H2F3IN4O
Molecular Weight330.01 g/mol
Exact Mass329.92
IUPAC Name6-iodo-3-(trifluoromethyl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(I)nc2n[nH]c(C(F)(F)F)c12
InChIInChI=1S/C6H2F3IN4O/c7-6(8,9)2-1-3(14-13-2)11-5(10)12-4(1)15/h(H2,11,12,13,14,15)
InChIKeyFQDHVOREPUKSBC-UHFFFAOYSA-N
XLogP1.27
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.01
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

3-Cyanopyrazolo[3,4-d]pyrimidine-4-one
CID 135493780
3-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-ol
CID 135780309
6-Tert-butyl-3-(trifluoromethyl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
CID 136355371
3-(Trifluoromethyl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
CID 137216531
6-iodo-1-methyl-3-(trifluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 170115409
3-(3,3,3-Trifluoroprop-1-ynyl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
CID 175137446
3-Methyl-6-(trifluoromethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-ol
CID 136748582
3,6-Dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4(5H)-one
CID 135408739
3-Methyl-6-propan-2-yl-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
CID 136310405
6-Amino-3-prop-1-ynyl-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
CID 136354727
6-Chloro-3-methyl-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
CID 137174663
3,6-Dimethyl-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one;ethane
CID 145199330

Frequently Asked Questions

What is the IUPAC name of 6-iodo-3-(trifluoromethyl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one?
The IUPAC name of 6-iodo-3-(trifluoromethyl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one (CID 170115328) is 6-iodo-3-(trifluoromethyl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-iodo-3-(trifluoromethyl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one?
The canonical SMILES for 6-iodo-3-(trifluoromethyl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one is O=c1[nH]c(I)nc2n[nH]c(C(F)(F)F)c12.
What is the InChIKey of 6-iodo-3-(trifluoromethyl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one?
The InChIKey is FQDHVOREPUKSBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2F3IN4O/c7-6(8,9)2-1-3(14-13-2)11-5(10)12-4(1)15/h(H2,11,12,13,14,15).
What are the key properties of 6-iodo-3-(trifluoromethyl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one?
6-iodo-3-(trifluoromethyl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one has a molecular weight of 330.01 g/mol, XLogP of 1.27, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-iodo-3-(trifluoromethyl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 170115328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).